data_A1CHN
# 
_chem_comp.id                                    A1CHN 
_chem_comp.name                                  "(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 F6 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-30 
_chem_comp.pdbx_modified_date                    2025-09-05 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        430.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CHN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9PC9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CHN C01  C1  C 0 1 N N N N N N 116.853 128.959 112.221 4.164  5.281  0.626  C01  A1CHN 1  
A1CHN C03  C2  C 0 1 N N N N N N 117.051 130.687 110.524 4.701  3.052  -0.071 C03  A1CHN 2  
A1CHN C04  C3  C 0 1 Y N N N N N 118.504 130.558 110.211 4.156  1.647  -0.108 C04  A1CHN 3  
A1CHN C07  C4  C 0 1 Y N N N N N 121.746 129.332 110.706 1.619  -0.944 0.523  C07  A1CHN 4  
A1CHN C08  C5  C 0 1 N N N N N N 121.888 128.413 111.886 0.326  -0.554 1.192  C08  A1CHN 5  
A1CHN C10  C6  C 0 1 N N N N N N 122.998 126.400 110.685 -1.591 -1.121 -0.461 C10  A1CHN 6  
A1CHN C11  C7  C 0 1 N N S N N N 122.307 125.088 110.239 -2.685 -0.243 -1.107 C11  A1CHN 7  
A1CHN C12  C8  C 0 1 N N N N N N 123.303 124.006 109.834 -3.864 -0.046 -0.151 C12  A1CHN 8  
A1CHN C13  C9  C 0 1 N N N N N N 122.664 122.928 108.948 -4.978 0.720  -0.867 C13  A1CHN 9  
A1CHN C14  C10 C 0 1 N N N N N N 123.710 122.029 108.380 -6.157 0.916  0.089  C14  A1CHN 10 
A1CHN C18  C11 C 0 1 N N N N N N 121.427 124.748 111.458 -1.930 1.087  -1.334 C18  A1CHN 11 
A1CHN C19  C12 C 0 1 N N N N N N 121.047 126.117 112.004 -0.822 1.065  -0.303 C19  A1CHN 12 
A1CHN C21  C13 C 0 1 Y N N N N N 122.630 129.817 109.790 1.964  -2.179 0.119  C21  A1CHN 13 
A1CHN C23  C14 C 0 1 Y N N N N N 120.772 130.708 109.247 3.615  -0.879 -0.376 C23  A1CHN 14 
A1CHN C25  C15 C 0 1 N N N N N N 124.060 129.528 109.684 1.121  -3.420 0.256  C25  A1CHN 15 
A1CHN F15  F1  F 0 1 N N N N N N 123.266 120.763 108.238 -7.176 1.617  -0.565 F15  A1CHN 16 
A1CHN F16  F2  F 0 1 N N N N N N 124.116 122.462 107.164 -6.638 -0.332 0.498  F16  A1CHN 17 
A1CHN F17  F3  F 0 1 N N N N N N 124.809 121.988 109.170 -5.735 1.643  1.207  F17  A1CHN 18 
A1CHN F26  F4  F 0 1 N N N N N N 124.789 130.634 109.485 0.306  -3.307 1.387  F26  A1CHN 19 
A1CHN F27  F5  F 0 1 N N N N N N 124.518 128.931 110.821 0.320  -3.568 -0.882 F27  A1CHN 20 
A1CHN F28  F6  F 0 1 N N N N N N 124.387 128.678 108.674 1.953  -4.537 0.389  F28  A1CHN 21 
A1CHN N05  N1  N 0 1 Y N N N N N 119.293 129.836 110.883 3.013  1.247  0.329  N05  A1CHN 22 
A1CHN N06  N2  N 0 1 Y N N N N N 120.571 129.920 110.347 2.671  -0.094 0.212  N06  A1CHN 23 
A1CHN N09  N3  N 0 1 N N N N N N 121.965 127.007 111.531 -0.658 -0.181 0.172  N09  A1CHN 24 
A1CHN N22  N4  N 0 1 Y N N N N N 122.005 130.670 108.886 3.186  -2.118 -0.428 N22  A1CHN 25 
A1CHN O02  O1  O 0 1 N N N N N N 116.616 129.372 110.863 3.743  3.918  0.540  O02  A1CHN 26 
A1CHN O20  O2  O 0 1 N N N N N N 120.115 126.411 112.723 -0.177 2.032  0.044  O20  A1CHN 27 
A1CHN S24  S1  S 0 1 Y N N N N N 119.208 131.468 108.788 4.953  0.210  -0.771 S24  A1CHN 28 
A1CHN H012 H1  H 0 0 N N N N N N 116.478 127.935 112.364 3.383  5.874  1.101  H012 A1CHN 29 
A1CHN H011 H2  H 0 0 N N N N N N 117.933 128.987 112.429 5.078  5.343  1.217  H011 A1CHN 30 
A1CHN H013 H3  H 0 0 N N N N N N 116.330 129.640 112.908 4.354  5.667  -0.376 H013 A1CHN 31 
A1CHN H031 H4  H 0 0 N N N N N N 116.900 131.372 111.371 5.626  3.067  0.507  H031 A1CHN 32 
A1CHN H032 H5  H 0 0 N N N N N N 116.501 131.060 109.648 4.902  3.391  -1.087 H032 A1CHN 33 
A1CHN H082 H6  H 0 0 N N N N N N 122.806 128.684 112.428 -0.052 -1.397 1.771  H082 A1CHN 34 
A1CHN H081 H7  H 0 0 N N N N N N 121.018 128.557 112.544 0.501  0.293  1.855  H081 A1CHN 35 
A1CHN H101 H8  H 0 0 N N N N N N 123.915 126.196 111.256 -2.029 -1.780 0.288  H101 A1CHN 36 
A1CHN H102 H9  H 0 0 N N N N N N 123.238 127.040 109.823 -1.077 -1.706 -1.224 H102 A1CHN 37 
A1CHN H111 H10 H 0 0 N N N N N N 121.653 125.309 109.383 -3.019 -0.668 -2.053 H111 A1CHN 38 
A1CHN H121 H11 H 0 0 N N N N N N 123.696 123.529 110.744 -4.239 -1.019 0.167  H121 A1CHN 39 
A1CHN H122 H12 H 0 0 N N N N N N 124.129 124.475 109.280 -3.535 0.520  0.720  H122 A1CHN 40 
A1CHN H132 H13 H 0 0 N N N N N N 122.118 123.413 108.125 -4.603 1.693  -1.186 H132 A1CHN 41 
A1CHN H131 H14 H 0 0 N N N N N N 121.964 122.332 109.552 -5.307 0.154  -1.738 H131 A1CHN 42 
A1CHN H182 H15 H 0 0 N N N N N N 120.534 124.182 111.154 -1.513 1.122  -2.340 H182 A1CHN 43 
A1CHN H181 H16 H 0 0 N N N N N N 121.992 124.169 112.203 -2.592 1.936  -1.164 H181 A1CHN 44 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CHN F16 C14  SING N N 1  
A1CHN F15 C14  SING N N 2  
A1CHN C14 C13  SING N N 3  
A1CHN C14 F17  SING N N 4  
A1CHN F28 C25  SING N N 5  
A1CHN S24 C23  SING Y N 6  
A1CHN S24 C04  SING Y N 7  
A1CHN N22 C23  DOUB Y N 8  
A1CHN N22 C21  SING Y N 9  
A1CHN C13 C12  SING N N 10 
A1CHN C23 N06  SING Y N 11 
A1CHN F26 C25  SING N N 12 
A1CHN C25 C21  SING N N 13 
A1CHN C25 F27  SING N N 14 
A1CHN C21 C07  DOUB Y N 15 
A1CHN C12 C11  SING N N 16 
A1CHN C04 C03  SING N N 17 
A1CHN C04 N05  DOUB Y N 18 
A1CHN C11 C10  SING N N 19 
A1CHN C11 C18  SING N N 20 
A1CHN N06 C07  SING Y N 21 
A1CHN N06 N05  SING Y N 22 
A1CHN C03 O02  SING N N 23 
A1CHN C10 N09  SING N N 24 
A1CHN C07 C08  SING N N 25 
A1CHN O02 C01  SING N N 26 
A1CHN C18 C19  SING N N 27 
A1CHN N09 C08  SING N N 28 
A1CHN N09 C19  SING N N 29 
A1CHN C19 O20  DOUB N N 30 
A1CHN C01 H012 SING N N 31 
A1CHN C01 H011 SING N N 32 
A1CHN C01 H013 SING N N 33 
A1CHN C03 H031 SING N N 34 
A1CHN C03 H032 SING N N 35 
A1CHN C08 H082 SING N N 36 
A1CHN C08 H081 SING N N 37 
A1CHN C10 H101 SING N N 38 
A1CHN C10 H102 SING N N 39 
A1CHN C11 H111 SING N N 40 
A1CHN C12 H121 SING N N 41 
A1CHN C12 H122 SING N N 42 
A1CHN C13 H132 SING N N 43 
A1CHN C13 H131 SING N N 44 
A1CHN C18 H182 SING N N 45 
A1CHN C18 H181 SING N N 46 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CHN SMILES           ACDLabs              14.52   "FC(F)(F)CCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F"                                                                                 
A1CHN InChI            InChI                1.06    "InChI=1S/C15H16F6N4O2S/c1-27-7-10-23-25-9(12(15(19,20)21)22-13(25)28-10)6-24-5-8(4-11(24)26)2-3-14(16,17)18/h8H,2-7H2,1H3/t8-/m0/s1" 
A1CHN InChIKey         InChI                1.06    WZUOWEYSJYNQFH-QMMMGPOBSA-N                                                                                                           
A1CHN SMILES_CANONICAL CACTVS               3.385   "COCc1sc2nc(c(CN3C[C@@H](CCC(F)(F)F)CC3=O)n2n1)C(F)(F)F"                                                                              
A1CHN SMILES           CACTVS               3.385   "COCc1sc2nc(c(CN3C[CH](CCC(F)(F)F)CC3=O)n2n1)C(F)(F)F"                                                                                
A1CHN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CCC(F)(F)F"                                                                               
A1CHN SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCC(F)(F)F"                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CHN "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one"     
A1CHN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{S})-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-[3,3,3-tris(fluoranyl)propyl]pyrrolidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CHN "Create component" 2025-06-30 RCSB 
A1CHN "Initial release"  2025-09-10 RCSB 
# 
